CID 6480323

Chembl426046

Structural Information

Molecular Formula
C22H27N3O2
SMILES
CCC1=C(NC(=O)C(=C1CC2=CC(=CC=C2)/C=C/C#N)N(C)CCOC)C
InChI
InChI=1S/C22H27N3O2/c1-5-19-16(2)24-22(26)21(25(3)12-13-27-4)20(19)15-18-9-6-8-17(14-18)10-7-11-23/h6-10,14H,5,12-13,15H2,1-4H3,(H,24,26)/b10-7+
InChIKey
GUSPHNVTAWXCCQ-JXMROGBWSA-N
Compound name
(E)-3-[3-[[3-ethyl-5-[2-methoxyethyl(methyl)amino]-2-methyl-6-oxo-1H-pyridin-4-yl]methyl]phenyl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

365.21033 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.21761 191.2
[M+Na]+ 388.19955 199.9
[M-H]- 364.20305 194.9
[M+NH4]+ 383.24415 201.1
[M+K]+ 404.17349 193.7
[M+H-H2O]+ 348.20759 175.3
[M+HCOO]- 410.20853 208.4
[M+CH3COO]- 424.22418 231.2
[M+Na-2H]- 386.18500 190.1
[M]+ 365.20978 189.5
[M]- 365.21088 189.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.